4-bromo-2-chloro-1-prop-2-enoxybenzene

C9H8BrClO — CID 3359713

IUPAC4-bromo-2-chloro-1-prop-2-enoxybenzene
SMILESC=CCOc1ccc(Br)cc1Cl
InChIInChI=1S/C9H8BrClO/c1-2-5-12-9-4-3-7(10)6-8(9)11/h2-4,6H,1,5H2
InChIKeyZZRMGQOIFBKQIH-UHFFFAOYSA-N
MW247.52 g/mol
LogP3.67
Rot. Bonds3

About 4-bromo-2-chloro-1-prop-2-enoxybenzene

4-bromo-2-chloro-1-prop-2-enoxybenzene (PubChem CID 3359713) has the molecular formula C9H8BrClO and a molecular weight of 247.52 g/mol. Its IUPAC name is 4-bromo-2-chloro-1-prop-2-enoxybenzene.

Molecular Properties

Compound Name4-bromo-2-chloro-1-prop-2-enoxybenzene
PubChem CID3359713
Molecular FormulaC9H8BrClO
Molecular Weight247.52 g/mol
Exact Mass245.94
IUPAC Name4-bromo-2-chloro-1-prop-2-enoxybenzene
SMILESC=CCOc1ccc(Br)cc1Cl
InChIInChI=1S/C9H8BrClO/c1-2-5-12-9-4-3-7(10)6-8(9)11/h2-4,6H,1,5H2
InChIKeyZZRMGQOIFBKQIH-UHFFFAOYSA-N
XLogP3.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.52
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-1-prop-2-enoxybenzene?
The IUPAC name of 4-bromo-2-chloro-1-prop-2-enoxybenzene (CID 3359713) is 4-bromo-2-chloro-1-prop-2-enoxybenzene.
What is the SMILES notation for 4-bromo-2-chloro-1-prop-2-enoxybenzene?
The canonical SMILES for 4-bromo-2-chloro-1-prop-2-enoxybenzene is C=CCOc1ccc(Br)cc1Cl.
What is the InChIKey of 4-bromo-2-chloro-1-prop-2-enoxybenzene?
The InChIKey is ZZRMGQOIFBKQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClO/c1-2-5-12-9-4-3-7(10)6-8(9)11/h2-4,6H,1,5H2.
What are the key properties of 4-bromo-2-chloro-1-prop-2-enoxybenzene?
4-bromo-2-chloro-1-prop-2-enoxybenzene has a molecular weight of 247.52 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-1-prop-2-enoxybenzene is sourced from PubChem (CID 3359713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).